3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea

C21H30ClN3O — CID 5110049

IUPAC3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
SMILESCCCCNC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C
InChIInChI=1S/C21H30ClN3O/c1-4-5-12-23-21(26)25(14-17(2)3)16-19-10-8-13-24(19)15-18-9-6-7-11-20(18)22/h6-11,13,17H,4-5,12,14-16H2,1-3H3,(H,23,26)
InChIKeyASVKQDOELCFRDW-UHFFFAOYSA-N
MW375.94 g/mol
LogP5.16
Rot. Bonds9

About 3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea

3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea (PubChem CID 5110049) has the molecular formula C21H30ClN3O and a molecular weight of 375.94 g/mol. Its IUPAC name is 3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
PubChem CID5110049
Molecular FormulaC21H30ClN3O
Molecular Weight375.94 g/mol
Exact Mass375.21
IUPAC Name3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
SMILESCCCCNC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C
InChIInChI=1S/C21H30ClN3O/c1-4-5-12-23-21(26)25(14-17(2)3)16-19-10-8-13-24(19)15-18-9-6-7-11-20(18)22/h6-11,13,17H,4-5,12,14-16H2,1-3H3,(H,23,26)
InChIKeyASVKQDOELCFRDW-UHFFFAOYSA-N
XLogP5.16
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.94
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)propanamide
CID 5029187
2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4020577
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
CID 3359110
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide
CID 3278411
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-(2-methylpropyl)benzamide
CID 42764260
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)hexanamide
CID 4590115
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[dimethylcarbamoyl(ethyl)amino]-N-(2-methylpropyl)acetamide
CID 3613982
2-[acetyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4691678
N-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3570217
1-[(2R)-butan-2-yl]-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-ethylurea
CID 7360584
1-benzyl-3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3963263
2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 3300886

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea?
The IUPAC name of 3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea (CID 5110049) is 3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea?
The canonical SMILES for 3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea is CCCCNC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C.
What is the InChIKey of 3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea?
The InChIKey is ASVKQDOELCFRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O/c1-4-5-12-23-21(26)25(14-17(2)3)16-19-10-8-13-24(19)15-18-9-6-7-11-20(18)22/h6-11,13,17H,4-5,12,14-16H2,1-3H3,(H,23,26).
What are the key properties of 3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea?
3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea has a molecular weight of 375.94 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 5110049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).